Diazinon_CONF80_water

Title:	Diazinon_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385160
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF80_water
S	-1.194708	-2.108188	0.872223
P	-1.467286	-0.213595	0.779876
O	-0.222363	0.742880	1.237134
O	-1.820283	0.441325	-0.622097
O	-2.552122	0.401604	1.766796
N	1.166659	0.076250	-0.464686
N	3.440785	0.675867	-0.456955
C	2.583562	-0.645496	-2.296466
C	2.387904	0.068516	-0.987743
C	2.303558	0.322609	-3.448497
C	1.730398	-1.900709	-2.422300
C	1.005241	0.726085	0.664044
C	3.264805	1.349812	0.681186
C	2.026338	1.402591	1.303330
C	4.445523	2.036753	1.281473
C	-2.529784	-0.249134	-1.671296
C	-3.256708	-0.359192	2.770145
C	-2.168257	0.393547	-2.984499
C	-4.524096	-0.950336	2.209085
H	3.637186	-0.929222	-2.346077
H	1.258233	0.637694	-3.452473
H	2.508412	-0.160955	-4.404496
H	2.925474	1.216266	-3.388867
H	1.892221	-2.587117	-1.590345
H	1.984741	-2.429715	-3.341352
H	0.666492	-1.664841	-2.461340
H	1.873211	1.935694	2.231181
H	4.712341	1.575380	2.233628
H	5.308327	1.984427	0.621932
H	4.223145	3.084126	1.486491
H	-2.255789	-1.305467	-1.666271
H	-3.599812	-0.174432	-1.471820
H	-2.605608	-1.133639	3.177342
H	-3.470489	0.351351	3.566790
H	-2.714621	-0.104446	-3.785213
H	-2.435872	1.449876	-3.005094
H	-1.102408	0.298010	-3.195401
H	-5.070272	-1.451447	3.008768
H	-5.173136	-0.179983	1.792614
H	-4.312796	-1.687570	1.434426

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.916327
P2	O4	1.587153
P2	O3	1.635164
P2	O5	1.590393
O3	C12	1.354890
O4	C16	1.442548
O5	C17	1.442900
N6	C12	1.312392
N6	C9	1.328566
N7	C13	1.334367
N7	C9	1.326337
C8	H20	1.092284
C8	C9	1.503613
C8	C10	1.530622
C8	C11	1.522919
C10	H21	1.091787
C10	H22	1.090749
C10	H23	1.090394
C11	H25	1.090502
C11	H24	1.090638
C11	H26	1.090437
C12	C14	1.381661
C13	C15	1.492088
C13	C14	1.386957
C14	H27	1.080997
C15	H30	1.090172
C15	H28	1.091172
C15	H29	1.087273
C16	H31	1.091301
C16	H32	1.091023
C16	C18	1.506069
C17	H33	1.090646
C17	C19	1.506822
C17	H34	1.088677
C18	H37	1.090707
C18	H36	1.089896
C18	H35	1.089795
C19	H39	1.090021
C19	H40	1.090073
C19	H38	1.090373

Solvation input


CPCM Dielectric	-0.02395953Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.88478789	Eh
Nuclear Repulsion	1891.99407518	Eh
Electronic Energy	-3436.87886307	Eh
One Electron Energy	-5882.47417450	Eh
Two Electron Energy	2445.59531143	Eh
Potential Energy	-3084.73331559	Eh
Kinetic Energy	1539.84852770	Eh
Virial Ratio	2.00327062
Dispersion correction	-0.019103931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10512	-0.90426	-0.79914
y	-0.09954	0.92225	0.82271
z	-14.58107	14.85341	0.27234
μ [Debye]			2.99635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88478789	Eh
Final Single Point Energy	-1544.90389182
CPCM Dielectric	-0.02395953	Eh
Nuclear Repulsion	1891.99407518	Eh
Dispersion correction	-0.019103931	Eh

Report data

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